Task 38609318
| Name | p38_A30_A33_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND9808_1 |
| Workunit | 31562399 |
| Created | 14 Apr 2026, 22:50:04 UTC |
| Sent | 14 Apr 2026, 22:50:57 UTC |
| Report deadline | 19 Apr 2026, 22:50:57 UTC |
| Received | 15 Apr 2026, 4:43:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 2 hours 35 min 11 sec |
| CPU time | 2 hours 35 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,585.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 686.92 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:42:13 (25608): wrapper (7.9.26016): starting
20:42:13 (25608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
20:42:14 (25608): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:42:14 (25608): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'M:\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'M:\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
21:37:04 (20940): wrapper (7.9.26016): starting
21:37:04 (20940): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file M:\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:40:19 (20940): C:/Windows/system32/cmd.exe exited; CPU time 7406.781250
23:40:19 (20940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 108299252 bytes.
Dumping objects ->
{1967} normal block at 0x000001FEF23D4ED0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1956} normal block at 0x000001FEF23D0040, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1945} normal block at 0x000001FEF23CFD40, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1934} normal block at 0x000001FEF23D0460, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1923} normal block at 0x000001FEF23D0100, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{1892} normal block at 0x000001FEF23D4E60, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1881} normal block at 0x000001FEF23BE4E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1878} normal block at 0x000001FEF23D5CF0, 8 bytes long.
Data: < > 00 00 A5 F2 FE 01 00 00
{1078} normal block at 0x000001FEF23BD420, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000001FEF23D60B0, 8 bytes long.
Data: < E= > D0 45 3D F2 FE 01 00 00
{298} normal block at 0x000001FEF23C26B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001FEF23D6330, 16 bytes long.
Data: <(k= > 28 6B 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FEF23D5C00, 16 bytes long.
Data: < k= > 00 6B 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FEF23CF9E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001FEF23D5BB0, 16 bytes long.
Data: < j= > D8 6A 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FEF23D6470, 16 bytes long.
Data: < j= > B0 6A 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FEF23D5B10, 16 bytes long.
Data: < j= > 88 6A 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FEF23D5AC0, 16 bytes long.
Data: <`j= > 60 6A 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FEF23D4D10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001FEF23D5A70, 16 bytes long.
Data: <( ; > 28 F4 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FEF23CFC80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001FEF23D59D0, 16 bytes long.
Data: < ; > 00 F4 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEF23D5E80, 16 bytes long.
Data: < ; > D8 F3 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FEF23D5C50, 16 bytes long.
Data: < ; > B0 F3 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FEF23D5CA0, 16 bytes long.
Data: < ; > 88 F3 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEF23D6060, 16 bytes long.
Data: <` ; > 60 F3 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FEF23D61F0, 16 bytes long.
Data: <8 ; > 38 F3 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEF23CF860, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001FEF23D6100, 16 bytes long.
Data: < ; > 10 F3 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FEF23BF310, 320 bytes long.
Data: < a= ` < > 00 61 3D F2 FE 01 00 00 60 F8 3C F2 FE 01 00 00
{277} normal block at 0x000001FEF23D5980, 16 bytes long.
Data: <@j= > 40 6A 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FEF23D5930, 16 bytes long.
Data: < j= > 18 6A 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FEF23D0280, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001FEF23D58E0, 16 bytes long.
Data: < i= > F0 69 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEF23D03A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001FEF23D5890, 16 bytes long.
Data: <8i= > 38 69 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FEF23D5840, 16 bytes long.
Data: < i= > 10 69 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FEF23D6380, 16 bytes long.
Data: < h= > E8 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FEF23D6420, 16 bytes long.
Data: < h= > C0 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FEF23D6010, 16 bytes long.
Data: < h= > 98 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEF23D61A0, 16 bytes long.
Data: <ph= > 70 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FEF23D5B60, 16 bytes long.
Data: <@O= > 40 4F 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FEF23D4F40, 40 bytes long.
Data: <`[= `N= > 60 5B 3D F2 FE 01 00 00 60 4E 3D F2 FE 01 00 00
{263} normal block at 0x000001FEF23D5DE0, 16 bytes long.
Data: <Ph= > 50 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FEF23D5D40, 16 bytes long.
Data: <(h= > 28 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FEF23CFEC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001FEF23D5A20, 16 bytes long.
Data: < h= > 00 68 3D F2 FE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FEF23D6800, 992 bytes long.
Data: < Z= < > 20 5A 3D F2 FE 01 00 00 C0 FE 3C F2 FE 01 00 00
{95} normal block at 0x000001FEF23CFBC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001FEF23CD420, 16 bytes long.
Data: <0 ; > 30 F0 3B F2 FE 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001FEF23BF030, 40 bytes long.
Data: < < < > 20 D4 3C F2 FE 01 00 00 C0 FB 3C F2 FE 01 00 00
{72} normal block at 0x000001FEF23CE0F0, 16 bytes long.
Data: < > 80 EA 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FEF23CD380, 16 bytes long.
Data: <@ > 40 E9 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FEF23CE190, 16 bytes long.
Data: < W > F8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FEF23CD330, 16 bytes long.
Data: < W > D8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEF23CD4C0, 16 bytes long.
Data: <P > 50 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FEF23CD650, 16 bytes long.
Data: <0 > 30 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FEF23CD830, 16 bytes long.
Data: < > E0 02 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FEF23CD560, 16 bytes long.
Data: < > 10 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FEF23CDBF0, 16 bytes long.
Data: <p > 70 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FEF23CD5B0, 16 bytes long.
Data: < > 18 C0 99 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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